1-(methoxymethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 509183
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(C(=O)NCCN2c3c(CCC2)cccc3)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H26N2O2/c1-22-14-18(9-5-10-18)17(21)19-11-13-20-12-4-7-15-6-2-3-8-16(15)20/h2-3,6,8H,4-5,7,9-14H2,1H3,(H,19,21)
• InChIKey: JOJRJOAATROHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.91159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.683461
• LogD (pH = 7.4): 2.7297213
• Log P: 2.7303443
• 摩尔折射率: 88.8179 cm^3
• 极化性: 33.93086 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6